ChemSpider 2D Image | N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-N~3~-(2-nitrophenyl)-beta-alaninamide | C24H28N6O5

N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-N3-(2-nitrophenyl)-β-alaninamide

  • Molecular FormulaC24H28N6O5
  • Average mass480.516 Da
  • Monoisotopic mass480.212128 Da
  • ChemSpider ID18297137

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-N3-(2-nitrophenyl)-β-alaninamid [German] [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-benzyl-N3-(2-nitrophenyl)-β-alaninamide [ACD/IUPAC Name]
N-(6-Amino-1-butyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-N-benzyl-N3-(2-nitrophényl)-β-alaninamide [French] [ACD/IUPAC Name]
Propanamide, N-(6-amino-1-butyl-1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)-3-[(2-nitrophenyl)amino]-N-(phenylmethyl)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.42
ACD/KOC (pH 5.5): 171.71
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.53
ACD/KOC (pH 7.4): 155.36
Polar Surface Area: 154 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 69.9±5.0 dyne/cm
Molar Volume: 353.0±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  789.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  347.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-019  (Modified Grain method)
    Subcooled liquid VP: 6.48E-016 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.335
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4283 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.86E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.559E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -19.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5805
   Biowin2 (Non-Linear Model)     :   0.3129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1233  (months      )
   Biowin4 (Primary Survey Model) :   3.4604  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6370
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9618
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.64E-014 Pa (6.48E-016 mm Hg)
  Log Koa (Koawin est  ): 22.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E+007 
       Octanol/air (Koa) model:  9.38E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4990 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.252 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.313E+004
      Log Koc:  4.800 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.515 (BCF = 32.72)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.641E+018  hours   (1.1E+017 days)
    Half-Life from Model Lake : 2.881E+019  hours   (1.2E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08e-005       2.47         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.215           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

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